m_phgamma/a2fw_init [ Functions ]

cryst<crystal_t>=Info on the unit cell.
ifc<ifc_type>=Interatomic force constants.
gams<phgamma_t>=Structure storing the phonon linewidths.
wstep=Step for linear frequency mesh in Ha.
wminmax(2)=Minimum and maximum phonon frequency. Used to construct the linear mesh for A2F(w).
intmeth=Integration method: 1 for gaussian, 2 for tetrahedra
smear=Gaussian broadening used to approximate the Dirac delta.
ngqpt(3)=Divisions of the Q-mesh used for interpolating the phonon linewidths (see also nqshift and qshift).
nqshift=Number of shifts used to generated the Q-mesh.
qshift(3,nqshift)=The shifts.
comm=MPI communicator
[qintp]=If set to False, ngqgpt, nqshift, qshift and qptop are ignored and
A2F(w) is computed from the IBZ values stored in gams. Default: True i.e use Fourier interpolation.
[qptopt]=Controls the generation of the q-points. If not specified, the routine takes fully into account
the symmetries of the system to generate the q points in the IBZone i.e. qptopt=1
Other values of qptopt can be used for debugging purpose.

m_phgamma/a2fw_tr_init [ Functions ]

cryst<crystal_t>=Info on the unit cell.
ifc<ifc_type>=Interatomic force constants.
gams<phgamma_t>=Structure storing the phonon linewidths.
wstep=Step for linear frequency mesh in Ha.
wminmax(2)=Minimum and maximum phonon frequency. Used to construct the linear mesh for A2F(w).
intmeth=Integration method: 1 for gaussian, 2 for tetrahedra
smear=Gaussian broadening used to approximate the Dirac delta.
ngqpt(3)=Divisions of the Q-mesh used for interpolating the phonon linewidths (see also nqshift and qshift).
nqshift=Number of shifts used to generated the Q-mesh.
qshift(3,nqshift)=The shifts.
comm=MPI communicator
[qintp]=If set to False, ngqgpt, nqshift, qshift and qptop are ignored and
A2F(w) is computed from the IBZ values stored in gams. Default: True i.e use Fourier interpolation.
[qptopt]=Controls the generation of the q-points. If not specified, the routine takes fully into account
the symmetries of the system to generate the q points in the IBZone i.e. qptopt=1
Other values of qptopt can be used for debugging purpose.

m_phgamma/phgamma_free [ Functions ]

404 subroutine phgamma_free(gams)
405 406 407 !This section has been created automatically by the script Abilint (TD).
408 !Do not modify the following lines by hand.
409 #undef ABI_FUNC
410 #define ABI_FUNC 'phgamma_free'
411 !End of the abilint section
412 413 implicit none
414 415 !Arguments ------------------------------------
416 type(phgamma_t),intent(inout) :: gams
417 418 ! *************************************************************************
419 420 !@phgamma_t421 422 !integer
423 424 !real
425 if (allocated(gams%n0)) then
426 ABI_FREE(gams%n0)
427 end if
428 if (allocated(gams%qibz)) then
429 ABI_FREE(gams%qibz)
430 end if
431 if (allocated(gams%wtq)) then
432 ABI_FREE(gams%wtq)
433 end if
434 if (allocated(gams%qbz)) then
435 ABI_FREE(gams%qbz)
436 end if
437 if (allocated(gams%rpt)) then
438 ABI_FREE(gams%rpt)
439 end if
440 if (allocated(gams%wghatm)) then
441 ABI_FREE(gams%wghatm)
442 end if
443 if (allocated(gams%vals_qibz)) then
444 ABI_FREE(gams%vals_qibz)
445 end if
446 if (allocated(gams%vals_bz)) then
447 ABI_FREE(gams%vals_bz)
448 end if
449 if (allocated(gams%vals_rpt)) then
450 ABI_FREE(gams%vals_rpt)
451 end if
452 if (allocated(gams%vals_in_qibz)) then
453 ABI_FREE(gams%vals_in_qibz)
454 end if
455 if (allocated(gams%vals_in_bz)) then
456 ABI_FREE(gams%vals_in_bz)
457 end if
458 if (allocated(gams%vals_in_rpt)) then
459 ABI_FREE(gams%vals_in_rpt)
460 end if
461 if (allocated(gams%vals_out_qibz)) then
462 ABI_FREE(gams%vals_out_qibz)
463 end if
464 if (allocated(gams%vals_out_bz)) then
465 ABI_FREE(gams%vals_out_bz)
466 end if
467 if (allocated(gams%vals_out_rpt)) then
468 ABI_FREE(gams%vals_out_rpt)
469 end if
470 if (allocated(gams%vals_ee)) then
471 ABI_FREE(gams%vals_ee)
472 end if
473 474 end subroutine phgamma_free

m_phgamma/phgamma_linwid [ Functions ]

cryst<crystal_t>=Info on the unit cell and symmetries.
ifc<ifc_type>=Interatomic force constants.
ndivsm=Number of points used to sample the smallest segment
nvert = Number of extrema in qverts
qverts(3,nvert) = vertices of reciprocal space trajectory
basename=name used to create the different output files (text format).
ncid=Netcdf file handler (already open in the caller).
comm=MPI communicator